Anion photoelectron spectroscopy has been used to investigate the structure and dynamics of CHOOI van der Waals complexes. Peaks within the photoelectron spectrum are attributed to photodetachment to the perturbed P state of I···CHOO (3.46 eV) and the two P states of bare iodine. A broad feature at 1.7-2.4 eV is attributed to detachment to the excited singlet states from two O···CHI complexes. This represents the first anion photoelectron spectroscopy of a halide-bound methylperoxy radical species. Complex structures have been optimized using MP2/aug-cc-pVQZ with single-point energies at W1w theory for ground-state complexes and NEVPT2 for photodetachment to excited O. Interactions are dominated by electrostatics, with the anion species interacting with the methyl pocket of the solvating molecule, suggesting conversion via an 2 mechanism, and excess energy leading to complex dissociation within the timescale of mass spectrometry. The calculated W1w Gibbs energies suggest that while an electron transfer (ET) pathway to conversion is available, it is comparatively unfavored.
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http://dx.doi.org/10.1021/acs.jpca.2c00299 | DOI Listing |
J Mol Model
January 2025
School of Chemical and Environmental Engineering, China University of Mining and Technology-Beijing, Haidian District, Ding No.11 Xueyuan Road, Beijing, 100083, People's Republic of China.
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Institute for Technical Chemistry, Macromolecular Chemistry, TU Braunschweig, Hagenring 30, 38106, Braunschweig, Germany.
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Magnetic Functional Device Group, Research Center for Magnetic and Spintronic Materials (CMSM), National Institute for Materials Science (NIMS), Tsukuba, Japan.
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Department of Pharmaceutical Science, Faculty of Pharmacy, Umm Al-Qura University, Makkah, P.O. Box 751, Saudi Arabia.
This study presents the synthesis and application of water-ball (sodium polyacrylate) stabilized zero-valent iron nanoparticles (wb@Fe) for the eco-friendly degradation of Methyl Orange (MO). The nanoparticles were prepared using a chemical reduction method using NaBH. Characterization techniques including Field Emission Scanning Electron Microscopy (FESEM), Energy Dispersive X-ray Spectroscopy (EDS), Fourier Transform Infrared Spectroscopy (FTIR), X-ray Photoelectron Spectroscopy (XPS), and X-ray Diffraction (XRD) were employed to analyze the morphology, elemental composition, valent state and crystallinity of the nanoparticles.
View Article and Find Full Text PDFInorg Chem
January 2025
Research Institute for Electronic Science, Hokkaido University, Sapporo 001-0021, Japan.
Electrochemical devices that can operate at temperatures of 200-300 °C are expected to become the next-generation energy conversion devices in fuel cells and electrosynthesis, which are important for achieving carbon neutrality. Proton conductors based on phosphate glasses are being developed as candidate materials for such devices. We recently developed a glass proton conductor by using silicophosphoric acid based on the idea of solidifying phosphoric acid with silicon as a cross-linking glass framework.
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